(Generated with DALL-E 3 ∙ 30 October 2023 at 1:48 pm) We have some very exciting news to report: the new SureChEMBL is now available! Hooray! What is SureChEMBL, you may ask. Good question! In our portfolio of chemical biology services, alongside our established database of bioactivity data for drug-like molecules ChEMBL , our dictionary of annotated small molecule entities ChEBI , and our compound cross-referencing system UniChem , we also deliver a database of annotated patents! Almost 10 years ago , EMBL-EBI acquired the SureChem system of chemically annotated patents and made this freely accessible in the public domain as SureChEMBL. Since then, our team has continued to maintain and deliver SureChEMBL. However, this has become increasingly challenging due to the complexities of the underlying codebase. We were awarded a Wellcome Trust grant in 2021 to completely overhaul SureChEMBL, with a new UI, backend infrastructure, and new f
The Organization of Drug Discovery Data
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Comments
You could also think of using descriptors that rely on a PCA analysis of the input data you are providing (actually I could help you with some of these, although in the form of a PP component).
We are mostly interested in bulk sequence properties at the moment (so fractional composition, hydrophobicity, features, etc), so a descriptor that gives a number for an input sequence.
There are loads of other stuff that would be cool to add, antigenicity, secondary structure prediction fractions, etc.
The sort of license issues are related to use of services which are freely available for academics, but there are some restrictions for "commercial use" - for example TMHMM http://www.cbs.dtu.dk/services/TMHMM/ where there is a download version of the software for academic institutes to use. I would guess that this license doesn't really cover the setup of a derivative service, allowing access over web services. This is just one example, not highlighted for any particular reason; but we would need to get permission from a fair number of software providers.
If we do set it up we want two things 1) freely accessible to all without restriction by user type and 2) compliant with the software licenses and wishes of the original authors.
http://nar.oxfordjournals.org/content/34/suppl_2/W32.full
the webserver is located here:
http://jing.cz3.nus.edu.sg/cgi-bin/prof/prof.cgi
However I cannot tell you anything about the performance of this particular descriptor, might serve as a benchmark to your own solution?